Crystallography Open Database

Information card for entry 2241476

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Structure parameters

Chemical name	Poly[μ~2~-aqua-aqua[μ~3~-<i>N</i>-butyl-<i>N</i>-(2-hydroxyethyl)dithiocarbamato-κ^3^<i>O</i>,<i>O</i>':<i>S</i>]sodium]
Formula	C7 H18 N Na O3 S2
Calculated formula	C7 H18 N Na O3 S2
SMILES	[Na+].S=C([S-])N(CCO)CCCC.O.O
Title of publication	Poly[μ~2~-aqua-aqua[μ~3~-<i>N</i>-butyl-<i>N</i>-(2-hydroxyethyl)dithiocarbamato-κ^3^<i>O</i>,<i>O</i>':<i>S</i>]sodium]
Authors of publication	Bhat, Muzzaffar A.; Jain, Shalini; Srivastava, Sanjay K.; Butcher, Ray J.; Wikaira, Jan
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	2
Pages of publication	196 - 198
a	15.6223 ± 0.0003 Å
b	5.8379 ± 0.0001 Å
c	14.7114 ± 0.0003 Å
α	90°
β	101.868 ± 0.002°
γ	90°
Cell volume	1313.02 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181915 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14.	2241476.cif 2241476.hkl
174632	2016-01-21	cif/ hkl/ Adding structures of 2241476 via cif-deposit CGI script.	2241476.cif 2241476.hkl